scholarly journals The importance of configurational disorder in crystal structure prediction: the case of loratadine

2018 ◽  
Vol 211 ◽  
pp. 209-234 ◽  
Author(s):  
Grahame R. Woollam ◽  
Marcus A. Neumann ◽  
Trixie Wagner ◽  
Roger J. Davey
Keyword(s):  
Crystal Structure ◽  
Relative Stability ◽  
Structure Prediction ◽  
Crystal Structure Prediction

A crystal structure prediction study of loratadine demonstrates the important role of experimentally observed disorder in determining the relative stability of the known monotropically related polymorphs.

scholarly journals Solid state forms of 4-aminoquinaldine – from void structures with and without solvent inclusion to close packing

CrystEngComm ◽  
2015 ◽  
Vol 17 (12) ◽  
pp. 2504-2516 ◽  
Author(s):  
Doris E. Braun ◽  
Thomas Gelbrich ◽  
Volker Kahlenberg ◽  
Ulrich J. Griesser
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Carbon Tetrachloride ◽  
Structure Prediction ◽  
Experimental Studies ◽  
Close Packing ◽  
Crystal Structure Prediction ◽  
Role Of Solvent

Crystal structure prediction combined with experimental studies unveil the structural and thermodynamic features of three non-solvated forms and a carbon tetrachloride solvate of 4-aminoquinaldine and provide intriguing insights into void structures and the role of solvent inclusion.

Crystal Structure Prediction via Deep Learning

2018 ◽  
Vol 140 (32) ◽  
pp. 10158-10168 ◽  
Author(s):  
Kevin Ryan ◽  
Jeff Lengyel ◽  
Michael Shatruk
Keyword(s):  
Crystal Structure ◽  
Deep Learning ◽  
Structure Prediction ◽  
Crystal Structure Prediction

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

scholarly journals Contact map based crystal structure prediction using global optimization

CrystEngComm ◽  
2021 ◽  
Author(s):  
Jianjun Hu ◽  
Wenhui Yang ◽  
Rongzhi Dong ◽  
Yuxin Li ◽  
Xiang Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Global Optimization ◽  
Crystal Engineering ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
New Materials ◽  
Contact Map

Crystal structure prediction is now playing an increasingly important role in the discovery of new materials or crystal engineering.

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

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